Navigation

HEAS Data Platform · Materials Science Database

Tc2Mo3W4

Alexandria ALEX

Alex-ID: agm005652057 · Space group: C2/c (#15)

Basic Information

Formula
Tc2Mo3W4
Alex-ID
agm005652057
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.10
ų
Cell a
5.0138
Å
Cell b
7.7081
Å
Cell c
7.7081
Å
α angle
81.04
°
β angle
81.85
°
γ angle
81.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Mo3W4
Tc
4.00 · 22.2%
Mo
6.00 · 33.3%
W
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
0.2065
eV/atom
Corrected total energy
-206.3587
eV
Raw total energy
-206.3587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.3849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_569_spg15

Decomposition

MoW6 Mo4W Tc

Computed at

2023-06-27 10:52:09.704761

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652057).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005652057
data_agm005652057
_cell_length_a     5.01378
_cell_length_b     7.70807
_cell_length_c     7.70807
_cell_angle_alpha  81.04176
_cell_angle_beta   81.85042
_cell_angle_gamma  81.85042
_cell_volume       289.09504
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tc1 Tc 0.41737 0.80815 0.64183 1.00000
  Tc2 Tc 0.08263 0.35817 0.19185 1.00000
  Tc3 Tc 0.58263 0.19185 0.35817 1.00000
  Tc4 Tc 0.91737 0.64183 0.80815 1.00000
  Mo1 Mo 0.99106 0.96371 0.83511 1.00000
  Mo2 Mo 0.50894 0.16489 0.03629 1.00000
  Mo3 Mo 0.00894 0.03629 0.16489 1.00000
  Mo4 Mo 0.49106 0.83511 0.96371 1.00000
  Mo5 Mo 0.25000 0.50019 0.49981 1.00000
  Mo6 Mo 0.75000 0.49981 0.50019 1.00000
  W1 W 0.52875 0.16091 0.69807 1.00000
  W2 W 0.97125 0.30193 0.83909 1.00000
  W3 W 0.47125 0.83909 0.30193 1.00000
  W4 W 0.02875 0.69807 0.16091 1.00000
  W5 W 0.92189 0.84314 0.49284 1.00000
  W6 W 0.57811 0.50716 0.15686 1.00000
  W7 W 0.07811 0.15686 0.50716 1.00000
  W8 W 0.42189 0.49284 0.84314 1.00000
Get direct link